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https://github.com/pfloos/quack
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83 lines
1.8 KiB
Fortran
83 lines
1.8 KiB
Fortran
subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ)
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! Compute Loos-Fromager's LDA contribution to Levy-Zahariev shift
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid,nspin)
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! Local variables
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logical :: LDA_centered = .false.
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integer :: iEns
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double precision :: EcLZLDA(nsp)
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double precision,allocatable :: aLF(:,:)
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double precision,allocatable :: EcLZeLDA(:,:)
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! Output variables
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double precision,intent(out) :: EcLZ(nsp)
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! Allocation
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allocate(aLF(3,nEns),EcLZeLDA(nsp,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aLF(1,1) = -0.0238184d0
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aLF(2,1) = +0.00575719d0
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aLF(3,1) = +0.0830576d0
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aLF(1,2) = -0.0282814d0
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aLF(2,2) = +0.00340758d0
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aLF(3,2) = +0.0663967d0
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aLF(1,3) = -0.0144633d0
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aLF(2,3) = -0.0504501d0
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aLF(3,3) = +0.0331287d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call elda_correlation_Levy_Zahariev_shift(nEns,aLF(:,iEns),nGrid,weight(:),rho(:,:),EcLZeLDA(:,iEns))
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end do
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! LDA-centered functional
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EcLZLDA(:) = 0d0
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if(LDA_centered) then
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call VWN5_lda_correlation_Levy_Zahariev_shift(nGrid,weight(:),rho(:,:),EcLZLDA(:))
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do iEns=1,nEns
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EcLZeLDA(:,iEns) = EcLZeLDA(:,iEns) + EcLZLDA(:)- EcLZeLDA(:,1)
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end do
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end if
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! Weight-denpendent functional for ensembles
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EcLZ(:) = 0d0
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do iEns=1,nEns
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EcLZ(:) = EcLZ(:) + wEns(iEns)*EcLZeLDA(:,iEns)
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enddo
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end subroutine LF19_lda_correlation_Levy_Zahariev_shift
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